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Compound Detail

CHEMBL49231

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COc1ccccc1N1CCN(CNC(=O)c2ccc(Cl)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49231
Phase Preclinical
Structure Type MOL
InChI Key PNUAYJRARXKVQH-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

359.9
MW (Da)
2.86
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22ClN3O2
MW 359.86
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.46

Activity Summary

Ki 7 meas. best 8.46
EC50 1 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.46 8.0533 3.5 3
D(4) dopamine receptor
CHEMBL219
 EC50 8.08 8.08 8.4 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.57 6.515 269.1 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.57 6.57 268.0 1
Unchecked
CHEMBL612545
 Ki 6.46 6.46 346.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 3.467 nM 8.46 Binding affinity towards human dopamine receptor D4 expressed in CHO cells was d... 15808487
D(4) dopamine receptor EC50 = 8.4 nM 8.08 Agonist activation of human dopamine receptor stimulating mitogenesis in Dopamin... 9191952
D(4) dopamine receptor Ki = 14.0 nM 7.85 Binding affinity for human Dopamine receptor D4 expressed in CHO K1 transfected ... 9191952
D(4) dopamine receptor Ki = 14.13 nM 7.85 Binding affinity of compound towards human dopamine receptor D4 was determined 15808487
D(3) dopamine receptor Ki = 268.0 nM 6.57 Binding affinity for human Dopamine receptor D3 expressed in CHO K1 transfected ... 9191952
D(2) dopamine receptor Ki = 269.15 nM 6.57 Binding affinity towards human dopamine receptor D2 was determined by using [3H]... 15808487
D(2) dopamine receptor Ki = 349.0 nM 6.46 Binding affinity for human Dopamine receptor D2 expressed in CHO K1 transfected ... 9191952
Unchecked Ki = 346.74 nM 6.46 Binding affinity towards dopamine receptor D2 was determined by using [3H]spiper... 15808487

Literature References

PubMed DOI Target Context # Activities
9191952 10.1021/jm970021c D(4) dopamine receptor 3
15808487 10.1016/j.bmcl.2005.02.012 D(4) dopamine receptor 2
9191952 10.1021/jm970021c D(3) dopamine receptor 1
9191952 10.1021/jm970021c D(2) dopamine receptor 1
15808487 10.1016/j.bmcl.2005.02.012 D(2) dopamine receptor 1
15808487 10.1016/j.bmcl.2005.02.012 Unchecked 1

Data from ChEMBL 36 via Core Engine